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SID24828456
ID: ALA1424370
Chembl Id: CHEMBL1424370
PubChem CID: 6176893
Max Phase: Preclinical
Molecular Formula: C18H20N4O
Molecular Weight: 308.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O
Standard InChI: InChI=1S/C18H20N4O/c1-4-22(5-2)18-14(10-15(11-19)17(20)23)9-13-7-6-12(3)8-16(13)21-18/h6-10H,4-5H2,1-3H3,(H2,20,23)/b15-10+
Standard InChI Key: SYPLOYPHKMSNCI-XNTDXEJSSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 308.39 | Molecular Weight (Monoisotopic): 308.1637 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.83 | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
